3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

C19H13ClF3N5O2 — CID 86711963

IUPAC3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5O2/c1-11-25-18(26-28(11)10-12-6-7-24-17(20)8-12)15-9-16(30-27-15)13-2-4-14(5-3-13)29-19(21,22)23/h2-9H,10H2,1H3
InChIKeyWPVUFDHFGJGDEC-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.90
Rot. Bonds5

About 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 86711963) has the molecular formula C19H13ClF3N5O2 and a molecular weight of 435.79 g/mol. Its IUPAC name is 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID86711963
Molecular FormulaC19H13ClF3N5O2
Molecular Weight435.79 g/mol
Exact Mass435.07
IUPAC Name3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H13ClF3N5O2/c1-11-25-18(26-28(11)10-12-6-7-24-17(20)8-12)15-9-16(30-27-15)13-2-4-14(5-3-13)29-19(21,22)23/h2-9H,10H2,1H3
InChIKeyWPVUFDHFGJGDEC-UHFFFAOYSA-N
XLogP4.90
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 86711963) is 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(Cl)c1.
What is the InChIKey of 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is WPVUFDHFGJGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O2/c1-11-25-18(26-28(11)10-12-6-7-24-17(20)8-12)15-9-16(30-27-15)13-2-4-14(5-3-13)29-19(21,22)23/h2-9H,10H2,1H3.
What are the key properties of 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 435.79 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 86711963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).